3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H9FN4O4S2 — CID 69138554

IUPAC3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H9FN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-11(12)7-10(20)13(21)14-16-18-19-17-14/h1-6H,7H2,(H,16,17,18,19)
InChIKeySUWGBVYWGWIRDO-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.23
Rot. Bonds6

About 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138554) has the molecular formula C14H9FN4O4S2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138554
Molecular FormulaC14H9FN4O4S2
Molecular Weight380.38 g/mol
Exact Mass380.00
IUPAC Name3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H9FN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-11(12)7-10(20)13(21)14-16-18-19-17-14/h1-6H,7H2,(H,16,17,18,19)
InChIKeySUWGBVYWGWIRDO-UHFFFAOYSA-N
XLogP1.23
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138554) is 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1sccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is SUWGBVYWGWIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-11(12)7-10(20)13(21)14-16-18-19-17-14/h1-6H,7H2,(H,16,17,18,19).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 380.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).